iprobenfos_CONF90_water

Title:	iprobenfos_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398059
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
iprobenfos_CONF90_water
S	0.428073	1.437992	-0.860711
P	1.144280	0.208287	0.673871
O	2.720579	0.363178	0.622476
O	0.957375	-1.295775	0.180356
O	0.595946	0.546553	2.008497
C	3.523095	0.182140	-0.578444
C	-0.343899	-1.893018	-0.062783
C	-1.073874	2.180554	-0.103771
C	4.418189	1.393713	-0.703459
C	4.291812	-1.114428	-0.458485
C	-0.168530	-2.866827	-1.204405
C	-0.844578	-2.547893	1.205793
C	-2.228437	1.231092	-0.036369
C	-2.839976	0.781328	-1.206258
C	-2.685658	0.757053	1.188728
C	-3.874503	-0.138551	-1.151205
C	-3.725524	-0.163144	1.245294
C	-4.316507	-0.619149	0.076718
H	2.867382	0.129897	-1.454279
H	-1.042005	-1.109959	-0.372123
H	-1.289579	3.019313	-0.766998
H	-0.818650	2.590739	0.870898
H	5.084020	1.480962	0.156539
H	5.034686	1.302117	-1.597400
H	3.837489	2.312143	-0.790434
H	3.625672	-1.973699	-0.388549
H	4.944982	-1.105446	0.415172
H	4.915327	-1.249477	-1.342231
H	-1.123393	-3.341613	-1.429085
H	0.173404	-2.361477	-2.107922
H	0.545791	-3.651989	-0.950952
H	-1.812785	-3.012134	1.018606
H	-0.974901	-1.824710	2.010431
H	-0.157984	-3.325135	1.545385
H	-2.493446	1.142327	-2.167494
H	-2.224692	1.103029	2.105176
H	-4.337351	-0.483097	-2.066818
H	-4.067895	-0.527044	2.205236
H	-5.121193	-1.341643	0.119443

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	2.092861
S1	C8	1.838532
P2	O3	1.584724
P2	O5	1.481999
P2	O4	1.593955
O3	C6	1.455684
O4	C7	1.452284
C6	H19	1.095343
C6	C9	1.511533
C6	C10	1.512086
C7	C11	1.510748
C7	H20	1.093721
C7	C12	1.512887
C8	H22	1.087828
C8	C13	1.496341
C8	H21	1.090832
C9	H24	1.089766
C9	H25	1.090088
C9	H23	1.091119
C10	H26	1.089486
C10	H27	1.090866
C10	H28	1.089962
C11	H31	1.091317
C11	H30	1.090248
C11	H29	1.089801
C12	H33	1.089688
C12	H32	1.089947
C12	H34	1.091256
C13	C15	1.390909
C13	C14	1.394600
C14	H35	1.083687
C14	C16	1.385444
C15	C17	1.389706
C15	H36	1.082620
C16	H37	1.082260
C16	C18	1.390732
C17	H38	1.082187
C17	C18	1.386640
C18	H39	1.082286

Solvation input


CPCM Dielectric	-0.03114647Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1473.47919074	Eh
Nuclear Repulsion	1767.68159389	Eh
Electronic Energy	-3241.16078463	Eh
One Electron Energy	-5537.44334393	Eh
Two Electron Energy	2296.28255930	Eh
Potential Energy	-2942.10016182	Eh
Kinetic Energy	1468.62097108	Eh
Virial Ratio	2.00330801
Dispersion correction	-0.021619505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94730	-4.43729	-0.48999
y	-11.71852	11.10616	-0.61237
z	-5.98146	3.76391	-2.21755
μ [Debye]			5.97869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1473.47919074	Eh
Final Single Point Energy	-1473.50081025
CPCM Dielectric	-0.03114647	Eh
Nuclear Repulsion	1767.68159389	Eh
Dispersion correction	-0.021619505	Eh

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